Session: Computational Molecular Science and Engineering Plenary Session (2010 Annual Meeting)

Description:

This session seeks submissions in the broad area of Computational Molecular Science and Engineering. The session will feature a invited presentation by the CoMSEF Early Career award winner and presentations chosen by the CoMSEF executive committee from the contributed abstracts. The session will be held as an area "plenary" without concurrent CoMSEF sessions. As such, the papers presented in this session are expected to be of broad appeal to the CoMSEF community and of exceptional quality.

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

Randall Q. Snurr
Professor
Northwestern University
Chemical & Biologial Engineering
2145 Sheridan Road E136
Evanston, IL 60208
Phone Number: 847-467-2977
Fax Number: 847-467-1018
Email: snurr@northwestern.edu

Co-Chair:

Clare McCabe
Associate Professor
Vanderbilt University
Department of Chemical and Biomolecular Engineering and Dept. of Chemistry
Nashville, TN 37235
Phone Number: 615-322-6853
Email: c.mccabe@vanderbilt.edu

Papers:

527a

Tell Me Something I Don't Already Know: The Pivotal Role of Molecular Simulations in Ionic Liquids Discovery Research
Edward Maginn, University of Notre Dame

527b

High Throughput Computational Screening of Porous Crystalline Materials
Christopher E. Wilmer, Northwestern University; Randy Snurr, Northwestern University

527c

How Surface Features and Roughness Impact the Structure, Dynamics, and Thermodynamics of a Confined Fluid
William P. Krekelberg, NIST; Daniel W. Siderius, NIST; Thomas M. Truskett, The University of Texas at Austin; Jeffrey Errington, University of Buffalo; Vincent K. Shen, NIST

527d

Multiscale Molecular Modeling of Polymer/Silica Nanocomposites
Maurizio Fermeglia, University of Trieste; Paola Posocco, University of Trieste; Sabrina Pricl, University of Trieste; Jan-Willem Handgraaf, University of Trieste

527e

Navigating Free Energy Landscape: Beyond the Minimum Energy Path
Yong Nam Ahn, University of Florida; Dmitry I. Kopelevich, University of Florida

527f

Large-Scale All-Atom Conformational Sampling of Proteins Using Temperature-Accelerated Molecular Dynamics
Cameron F. Abrams, Drexel University; Eric Vanden-Eijnden, New York University

527g

Accelerating Development of Membrane Materials Using Computational Modeling
David S. Sholl, Georgia Institute of Technology

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

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